Ec/output/CCSDT/pyridazine_CCSDT.inp

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2020-11-04 09:24:53 +01:00
%nproc=8
#p CCSD(T)/cc-pvdz pop=full unit=au
pyridazine
0 1
C 0.00000000 1.30150855 -2.31552865
C 0.00000000 -1.30150855 -2.31552865
C 0.00000000 2.49271907 0.03513416
C 0.00000000 -2.49271907 0.03513416
N 0.00000000 1.26228251 2.23104685
N 0.00000000 -1.26228251 2.23104685
H 0.00000000 4.52804172 0.19299731
H 0.00000000 -4.52804172 0.19299731
H 0.00000000 2.39011496 -4.03967703
H 0.00000000 -2.39011496 -4.03967703